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All data (experiment and calculated) in the CCCBDB for HCN (Hydrogen cyanide)

1907021335
Other names
AC; Acide cyanhydrique; Acido cianidrico; Aero liquid hcn; Aero@ Liquid HCN; Blausaeure; Blausaeure (German); Blauwzuur; Carbon hydride nitride; Carbon hydride nitride (CHN); Cyaanwaterstof; Cyanwasserstoff; Cyclon; Cyclone B; Cyjanowodor; Evercyn; Fluohydric acid gas; Formic anammonide; Formonitrile; Hydrocyanic acid; Hydrofluoric acid gas; Hydrogen cyanide; NA 1051; Prussic Acid; Prussic acid, unstabilized; Zaclondiscoids;
INChI
InChI=1S/CHN/c1-2/h1H

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   844  
Energy 298.15K   773  
Atomization Enthalpy 298.15K x51x
Atomization Enthalpy 0K x53x
Entropy (298.15K) entropy x25x
Entropy at any temperature   25  
Integrated Heat Capacity integrated heat capacity x25x
Heat Capacity (Cp) Heat capacity x25x
Nuclear Repulsion Energy   822  
HOMO-LUMO Energies HOMO energies   687  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x778  
Internal Coordinates bond lengths bond angles x778x
Products of moments of inertia moments of inertia x791x
Rotational Constants rotational constants x801x
Point Group  828 
Vibrations Vibrational Frequencies vibrations fun. har.797x
Vibrational Intensities x1303x
Zero-point energies x797x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   421  
Electronic States Electronic states x 0  
Electrostatics Atom charges   429  
Dipole dipole x549x
Quadrupole quadrupole  400 
Polarizability polarizability x503x
Other results Spin   0  
Number of basis functions   107  
Conformations   1